(5R,6R)-3-[2-(4-formamido-1,2-thiazol-3-yl)ethylsulfanyl]-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C15H17N3O5S2 — CID 57018816

About (5R,6R)-3-[2-(4-formamido-1,2-thiazol-3-yl)ethylsulfanyl]-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6R)-3-[2-(4-formamido-1,2-thiazol-3-yl)ethylsulfanyl]-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 57018816) has the molecular formula C15H17N3O5S2 and a molecular weight of 383.45 g/mol. Its IUPAC name is (5R,6R)-3-[2-(4-formamido-1,2-thiazol-3-yl)ethylsulfanyl]-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6R)-3-[2-(4-formamido-1,2-thiazol-3-yl)ethylsulfanyl]-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 57018816
• Molecular Formula: C15H17N3O5S2
• Molecular Weight: 383.45 g/mol
• Exact Mass: 383.06
• IUPAC Name: (5R,6R)-3-[2-(4-formamido-1,2-thiazol-3-yl)ethylsulfanyl]-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(SCCc3nscc3NC=O)C[C@H]12
• InChI: InChI=1S/C15H17N3O5S2/c1-7(20)12-10-4-11(13(15(22)23)18(10)14(12)21)24-3-2-8-9(16-6-19)5-25-17-8/h5-7,10,12,20H,2-4H2,1H3,(H,16,19)(H,22,23)/t7-,10+,12-/m0/s1
• InChIKey: ZNNUQCHBTXMVRH-KOLSJAJHSA-N
• XLogP: 0.89
• TPSA: 119.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.45
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-3-[2-(4-formamido-1,2-thiazol-3-yl)ethylsulfanyl]-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (5R,6R)-3-[2-(4-formamido-1,2-thiazol-3-yl)ethylsulfanyl]-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 57018816) is (5R,6R)-3-[2-(4-formamido-1,2-thiazol-3-yl)ethylsulfanyl]-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (5R,6R)-3-[2-(4-formamido-1,2-thiazol-3-yl)ethylsulfanyl]-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (5R,6R)-3-[2-(4-formamido-1,2-thiazol-3-yl)ethylsulfanyl]-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(SCCc3nscc3NC=O)C[C@H]12.

What is the InChIKey of (5R,6R)-3-[2-(4-formamido-1,2-thiazol-3-yl)ethylsulfanyl]-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is ZNNUQCHBTXMVRH-KOLSJAJHSA-N. The full InChI is InChI=1S/C15H17N3O5S2/c1-7(20)12-10-4-11(13(15(22)23)18(10)14(12)21)24-3-2-8-9(16-6-19)5-25-17-8/h5-7,10,12,20H,2-4H2,1H3,(H,16,19)(H,22,23)/t7-,10+,12-/m0/s1.

What are the key properties of (5R,6R)-3-[2-(4-formamido-1,2-thiazol-3-yl)ethylsulfanyl]-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(5R,6R)-3-[2-(4-formamido-1,2-thiazol-3-yl)ethylsulfanyl]-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 383.45 g/mol, XLogP of 0.89, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R)-3-[2-(4-formamido-1,2-thiazol-3-yl)ethylsulfanyl]-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 57018816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).